N-cyclohexyl-1-ethyl-4-nitropyrazole-5-carboxamide

C12H18N4O3 — CID 1084303

IUPACN-cyclohexyl-1-ethyl-4-nitropyrazole-5-carboxamide
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)NC1CCCCC1
InChIInChI=1S/C12H18N4O3/c1-2-15-11(10(8-13-15)16(18)19)12(17)14-9-6-4-3-5-7-9/h8-9H,2-7H2,1H3,(H,14,17)
InChIKeyYBZXYZDBBRNVPS-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.87
Rot. Bonds4

About N-cyclohexyl-1-ethyl-4-nitropyrazole-5-carboxamide

N-cyclohexyl-1-ethyl-4-nitropyrazole-5-carboxamide (PubChem CID 1084303) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-cyclohexyl-1-ethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-1-ethyl-4-nitropyrazole-5-carboxamide
PubChem CID1084303
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC NameN-cyclohexyl-1-ethyl-4-nitropyrazole-5-carboxamide
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)NC1CCCCC1
InChIInChI=1S/C12H18N4O3/c1-2-15-11(10(8-13-15)16(18)19)12(17)14-9-6-4-3-5-7-9/h8-9H,2-7H2,1H3,(H,14,17)
InChIKeyYBZXYZDBBRNVPS-UHFFFAOYSA-N
XLogP1.87
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1-ethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-cyclohexyl-1-ethyl-4-nitropyrazole-5-carboxamide (CID 1084303) is N-cyclohexyl-1-ethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-cyclohexyl-1-ethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-cyclohexyl-1-ethyl-4-nitropyrazole-5-carboxamide is CCn1ncc([N+](=O)[O-])c1C(=O)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-1-ethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is YBZXYZDBBRNVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-2-15-11(10(8-13-15)16(18)19)12(17)14-9-6-4-3-5-7-9/h8-9H,2-7H2,1H3,(H,14,17).
What are the key properties of N-cyclohexyl-1-ethyl-4-nitropyrazole-5-carboxamide?
N-cyclohexyl-1-ethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 266.30 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1-ethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 1084303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).